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Configuration interaction matrix elements. I. Algebraic approach to the relationship between unitary group generators and permutations

✍ Scribed by P. E. S. Wormer; J. Paldus

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 715 KB
Volume: 16
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560160610

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✦ Synopsis

Abstract

Matrix elements of unitary group generators between spin‐adapted antisymmetric states are shown to be proportional to spin matrix elements of so‐called “line‐up” permutations. The proportionality factor is given explicitly as a simple function of the orbital occupation numbers. If one bases the theory on ordered orbital products, the line‐up permutations are given a priori. The final formulas have a very simple structure; this is a direct consequence of the fact that the spin functions have been taken to be geminally antisymmetric.

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Configuration interaction matrix element

Configuration interaction matrix elements. II. Graphical approach to the relationship between unitary group generators and permutations

✍ J. Paldus; P. E. S. Wormer 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 785 KB

## Abstract The explicit expressions for the matrix elements of unitary group generators between geminally antisymmetric spin‐adapted __N__‐electron configurations in terms of the orbital occupancies and spin factors, given as spin function matrix elements of appropriate orbital permutations, are d